Astraeusin H
| Internal ID | 3bafe77e-9e5e-4a47-b213-d92e6cb254b2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,5S,6S)-6-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(CC=C(C)C(=O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)[C@H](C/C=C(\C)/C(=O)O)O |
| InChI | InChI=1S/C32H50O5/c1-19(28(35)36)9-11-25(34)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(37-21(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,20,22,25-27,34H,10-18H2,1-8H3,(H,35,36)/b19-9+/t20-,22+,25-,26-,27+,30+,31+,32-/m0/s1 |
| InChI Key | PDMGRFIQUHQMLF-HRGDRPPLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7260 | 72.60% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8615 | 86.15% |
| OATP2B1 inhibitior | - | 0.5735 | 57.35% |
| OATP1B1 inhibitior | - | 0.4318 | 43.18% |
| OATP1B3 inhibitior | - | 0.3495 | 34.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8621 | 86.21% |
| P-glycoprotein inhibitior | + | 0.7140 | 71.40% |
| P-glycoprotein substrate | - | 0.7336 | 73.36% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.9079 | 90.79% |
| CYP3A4 inhibition | - | 0.7659 | 76.59% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.9479 | 94.79% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8725 | 87.25% |
| CYP2C8 inhibition | + | 0.6050 | 60.50% |
| CYP inhibitory promiscuity | - | 0.8098 | 80.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6929 | 69.29% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | + | 0.7286 | 72.86% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3736 | 37.36% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7222 | 72.22% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7634 | 76.34% |
| Acute Oral Toxicity (c) | III | 0.7156 | 71.56% |
| Estrogen receptor binding | + | 0.7467 | 74.67% |
| Androgen receptor binding | + | 0.7716 | 77.16% |
| Thyroid receptor binding | + | 0.5890 | 58.90% |
| Glucocorticoid receptor binding | + | 0.8395 | 83.95% |
| Aromatase binding | + | 0.8442 | 84.42% |
| PPAR gamma | + | 0.6828 | 68.28% |
| Honey bee toxicity | - | 0.7753 | 77.53% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.19% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.67% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.81% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.64% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.08% | 95.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.43% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.01% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.34% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.22% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.18% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.52% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.47% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 132541595 |
| LOTUS | LTS0061020 |
| wikiData | Q77279970 |